Information card for entry 7056234

Structure parameters

• Chemical name: 4,7-Dimethyl-2H-chromen-2-thione
• Formula: C11 H10 O S
• Calculated formula: C11 H10 O S
• SMILES: O1C(=S)C=C(c2ccc(cc12)C)C
• Title of publication: The Effect of Chalcogen Substitution on the Structure and Spectroscopy of 4,7-Dimethyl-2H-chromen-2-one/thione Analogues
• Authors of publication: Delgado Espinosa, Zuly; Saeed, Aamer; Mahmood, Shamsul; Echeverría, Gustavo A.; Piro, Oscar E.; Erben, Mauricio Federico Federico
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 11.0492 ± 0.0008 Å
• b: 6.9453 ± 0.0006 Å
• c: 13.528 ± 0.001 Å
• α: 90°
• β: 107.219 ± 0.008°
• γ: 90°
• Cell volume: 991.61 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No